3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea

C14H24FN5OS — CID 154760673

IUPAC3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)NCCN)cs1
InChIInChI=1S/C14H24FN5OS/c1-10-18-12(9-22-10)7-20-6-11(15)5-13(20)8-19(2)14(21)17-4-3-16/h9,11,13H,3-8,16H2,1-2H3,(H,17,21)/t11-,13-/m0/s1
InChIKeyUGDXECBVCHUEAD-AAEUAGOBSA-N
MW329.45 g/mol
LogP0.96
Rot. Bonds6

About 3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea

3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea (PubChem CID 154760673) has the molecular formula C14H24FN5OS and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea
PubChem CID154760673
Molecular FormulaC14H24FN5OS
Molecular Weight329.45 g/mol
Exact Mass329.17
IUPAC Name3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)NCCN)cs1
InChIInChI=1S/C14H24FN5OS/c1-10-18-12(9-22-10)7-20-6-11(15)5-13(20)8-19(2)14(21)17-4-3-16/h9,11,13H,3-8,16H2,1-2H3,(H,17,21)/t11-,13-/m0/s1
InChIKeyUGDXECBVCHUEAD-AAEUAGOBSA-N
XLogP0.96
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea (CID 154760673) is 3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea is Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)NCCN)cs1.
What is the InChIKey of 3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea?
The InChIKey is UGDXECBVCHUEAD-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H24FN5OS/c1-10-18-12(9-22-10)7-20-6-11(15)5-13(20)8-19(2)14(21)17-4-3-16/h9,11,13H,3-8,16H2,1-2H3,(H,17,21)/t11-,13-/m0/s1.
What are the key properties of 3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea?
3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea has a molecular weight of 329.45 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 154760673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).